本文選題：密度泛函理論(DFT) + -四嗪衍生物　； 參考：《含能材料》2017年04期

【摘要】：運(yùn)用密度泛函理論DFT-w B97/6-31+G**方法研究了14種稠環(huán)類1,2,4,5-四嗪衍生物的幾何結(jié)構(gòu)、前線軌道能量和生成焓(ΔH_f)。在此基礎(chǔ)上運(yùn)用Kamlet-Jacobs方程估算衍生物的爆轟性能;運(yùn)用統(tǒng)計(jì)熱力學(xué),計(jì)算了標(biāo)題化合物在200~800 K的熱力學(xué)性質(zhì);比較了1,2,4,5-四嗪衍生物的生成焓和爆轟性能。結(jié)果表明,稠環(huán)四嗪衍生物爆速(D)和爆壓(p)與所含N原子數(shù)具有良好的一次線性相關(guān)關(guān)系,其生成焓為527.49~1122.53 k J·mol~(-1),爆速為5.59~8.65 km·s~(-1);隨溫度升高,標(biāo)準(zhǔn)摩爾熱容(Cp,m)、標(biāo)準(zhǔn)摩爾熵(Sm)和標(biāo)準(zhǔn)摩爾焓(Hm)逐漸增大�；衔颰7(C_2N_7H_2)和T72(C_2N_(10)H_2)可以作為高能量密度材料(HEDM)候選物。
[Abstract]:The geometric structure, frontier orbital energy and enthalpy of formation (螖 HfN) of 14 kinds of dense ring derivatives of 1, 2, 4, 4, 5-tetrazine have been studied by using density functional theory (DFT-w B 97 / 6-31 G ~ *). On this basis, the detonation properties of the derivatives were estimated by Kamlet-Jacobs equation, the thermodynamic properties of the title compounds at 20000K were calculated by statistical thermodynamics, and the enthalpy of formation and the detonation properties of the derivatives were compared. The results show that the detonation velocity (D) and the detonation pressure (p) of the polycyclic tetraazine derivatives have a good linear correlation with the number of N atoms contained therein. The enthalpy of formation is 527.49 KJ / mol ~ (-1) ~ (-1), and the detonation velocity is 5.59 ~ 8.65 km / s ~ (-1) ~ (-1), which increases with the increase of temperature. The standard molar heat capacity, standard molar entropy (Sm) and standard molar enthalpy (Hm) increased gradually. Compounds T7C2C2H2S and T72C2Ns can be used as high energy density materials for HEDMs.
【作者單位】： 西北大學(xué)化工學(xué)院;北京故宮博物院文�？萍疾�;
【基金】：國家自然科學(xué)基金項(xiàng)目(21673179)資助
【分類號(hào)】：TQ560.1;O626

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本文編號(hào)：1842815